GENERAL INFO

Title: /vacuum/complexes conipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 9 Ni 1 O 1 P 3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2207.34348265 Eh
Zero-point correction 0.037986 Eh
Thermal correction to Energy 0.057122 Eh
Thermal correction to Enthalpy 0.058067 Eh
Thermal correction to Gibbs Free Energy -0.015533 Eh
Sum of electronic and zero-point Energies -2207.305497 Eh
Sum of electronic and thermal Energies -2207.286360 Eh
Sum of electronic and thermal Enthalpies -2207.285416 Eh
Sum of electronic and thermal Free Energies -2207.359016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0019 0.7265 0.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5597 -114.5331 -112.5392 0.0055 -0.0016 0.0021

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